REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 4otb_1_F DATA FIRST_RESID 1 DATA SEQUENCE PIAQIHILEG RSDEQKETLI REVSEAISRS LDAPLTSVRV IITEMAKGHF DATA SEQUENCE GIGGELASK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.300 177.300 0.001 0.000 1.155 1 P CA 0.000 63.101 63.100 0.001 0.000 0.800 1 P CB 0.000 31.701 31.700 0.001 0.000 0.726 2 I N 1.188 121.760 120.570 0.002 0.000 2.468 2 I HA 0.671 4.841 4.170 0.000 0.000 0.285 2 I C -0.302 175.817 176.117 0.003 0.000 1.039 2 I CA -0.643 60.657 61.300 0.001 0.000 1.074 2 I CB 2.032 40.033 38.000 0.002 0.000 1.228 2 I HN 0.560 nan 8.210 nan 0.000 0.436 3 A N 5.955 128.774 122.820 -0.000 0.000 2.317 3 A HA 0.663 4.983 4.320 0.000 0.000 0.327 3 A C -0.705 176.876 177.584 -0.005 0.000 1.178 3 A CA -0.479 51.559 52.037 0.002 0.000 0.817 3 A CB 1.508 20.508 19.000 0.000 0.000 1.189 3 A HN 0.724 nan 8.150 nan 0.000 0.489 4 Q N 2.460 122.263 119.800 0.005 0.000 2.339 4 Q HA 0.585 4.925 4.340 0.000 0.000 0.268 4 Q C -1.748 174.254 176.000 0.003 0.000 1.027 4 Q CA -0.363 55.431 55.803 -0.015 0.000 0.759 4 Q CB 0.883 29.623 28.738 0.004 0.000 1.244 4 Q HN 0.704 nan 8.270 nan 0.000 0.464 5 I N 3.293 123.835 120.570 -0.046 0.000 2.359 5 I HA 0.275 4.445 4.170 0.000 0.000 0.294 5 I C -0.155 175.904 176.117 -0.097 0.000 0.987 5 I CA -0.597 60.689 61.300 -0.023 0.000 1.225 5 I CB 1.235 39.218 38.000 -0.028 0.000 1.366 5 I HN 0.490 nan 8.210 nan 0.000 0.466 6 H N 7.370 126.397 119.070 -0.071 0.000 2.597 6 H HA 0.533 5.089 4.556 0.000 0.000 0.303 6 H C -0.508 174.720 175.328 -0.168 0.000 1.057 6 H CA -0.370 55.611 56.048 -0.112 0.000 1.261 6 H CB 1.418 31.103 29.762 -0.128 0.000 1.397 6 H HN 0.533 nan 8.280 nan 0.000 0.461 7 I N 0.583 121.104 120.570 -0.081 0.000 2.785 7 I HA 0.410 4.580 4.170 0.000 0.000 0.302 7 I C -0.712 175.331 176.117 -0.124 0.000 1.069 7 I CA -1.196 60.037 61.300 -0.112 0.000 1.045 7 I CB 2.175 40.130 38.000 -0.073 0.000 1.236 7 I HN 0.275 nan 8.210 nan 0.000 0.429 8 L N 3.687 124.831 121.223 -0.131 0.000 2.426 8 L HA 0.180 4.520 4.340 0.000 0.000 0.271 8 L C 0.873 177.716 176.870 -0.046 0.000 1.169 8 L CA -0.154 54.636 54.840 -0.084 0.000 0.836 8 L CB 0.632 42.665 42.059 -0.043 0.000 1.112 8 L HN 0.758 nan 8.230 nan 0.000 0.465 9 E N 2.471 122.652 120.200 -0.032 0.000 2.437 9 E HA 0.157 4.507 4.350 0.000 0.000 0.263 9 E C 0.665 177.253 176.600 -0.020 0.000 1.030 9 E CA 0.434 56.818 56.400 -0.027 0.000 0.934 9 E CB 0.616 30.299 29.700 -0.028 0.000 0.943 9 E HN 0.818 nan 8.360 nan 0.000 0.444 10 G N 2.786 111.575 108.800 -0.019 0.000 2.738 10 G HA2 -0.153 3.807 3.960 0.000 0.000 0.195 10 G HA3 -0.153 3.807 3.960 0.000 0.000 0.195 10 G C 0.112 175.004 174.900 -0.013 0.000 1.001 10 G CA -0.442 44.650 45.100 -0.013 0.000 0.759 10 G HN 0.443 nan 8.290 nan 0.000 0.494 11 R N 1.493 121.983 120.500 -0.016 0.000 2.577 11 R HA 0.616 4.956 4.340 0.000 0.000 0.269 11 R C 0.859 177.151 176.300 -0.014 0.000 1.084 11 R CA 0.414 56.505 56.100 -0.015 0.000 1.163 11 R CB 0.772 31.061 30.300 -0.018 0.000 1.100 11 R HN 0.555 nan 8.270 nan 0.000 0.547 12 S N -0.442 115.251 115.700 -0.012 0.000 2.669 12 S HA 0.105 4.575 4.470 0.000 0.000 0.270 12 S C 0.433 175.026 174.600 -0.012 0.000 1.225 12 S CA -0.713 57.481 58.200 -0.011 0.000 0.991 12 S CB 0.998 64.193 63.200 -0.009 0.000 0.987 12 S HN 0.417 nan 8.310 nan 0.000 0.552 13 D N 0.895 121.288 120.400 -0.012 0.000 2.144 13 D HA -0.042 4.598 4.640 0.000 0.000 0.199 13 D C 1.754 178.047 176.300 -0.012 0.000 0.984 13 D CA 1.402 55.394 54.000 -0.012 0.000 0.834 13 D CB -0.291 40.502 40.800 -0.011 0.000 0.955 13 D HN 0.720 nan 8.370 nan 0.000 0.465 14 E N 0.291 120.485 120.200 -0.010 0.000 2.106 14 E HA -0.113 4.237 4.350 0.000 0.000 0.192 14 E C 2.022 178.617 176.600 -0.009 0.000 0.984 14 E CA 0.630 57.025 56.400 -0.009 0.000 0.806 14 E CB -0.150 29.546 29.700 -0.007 0.000 0.750 14 E HN 0.340 nan 8.360 nan 0.000 0.458 15 Q N 0.397 120.191 119.800 -0.010 0.000 2.119 15 Q HA -0.090 4.250 4.340 0.000 0.000 0.201 15 Q C 1.741 177.733 176.000 -0.013 0.000 0.972 15 Q CA 1.151 56.948 55.803 -0.010 0.000 0.847 15 Q CB 0.080 28.812 28.738 -0.011 0.000 0.903 15 Q HN 0.189 nan 8.270 nan 0.000 0.433 16 K N 0.134 120.524 120.400 -0.016 0.000 2.228 16 K HA -0.115 4.205 4.320 0.000 0.000 0.202 16 K C 1.805 178.394 176.600 -0.017 0.000 1.051 16 K CA 0.718 56.993 56.287 -0.019 0.000 0.960 16 K CB 0.075 32.561 32.500 -0.023 0.000 0.743 16 K HN 0.211 nan 8.250 nan 0.000 0.458 17 E N 0.692 120.883 120.200 -0.014 0.000 2.107 17 E HA -0.121 4.229 4.350 0.000 0.000 0.191 17 E C 1.457 178.050 176.600 -0.011 0.000 0.982 17 E CA 1.091 57.483 56.400 -0.013 0.000 0.809 17 E CB 0.232 29.925 29.700 -0.011 0.000 0.756 17 E HN 0.114 nan 8.360 nan 0.000 0.459 18 T N 1.334 115.881 114.554 -0.010 0.000 2.737 18 T HA -0.135 4.215 4.350 0.000 0.000 0.265 18 T C 1.758 176.453 174.700 -0.009 0.000 1.038 18 T CA 1.010 63.105 62.100 -0.009 0.000 1.144 18 T CB -0.232 68.632 68.868 -0.007 0.000 0.866 18 T HN 0.128 nan 8.240 nan 0.000 0.434 19 L N 1.184 122.400 121.223 -0.011 0.000 2.012 19 L HA -0.010 4.330 4.340 0.000 0.000 0.210 19 L C 2.134 178.996 176.870 -0.013 0.000 1.073 19 L CA 1.648 56.481 54.840 -0.012 0.000 0.748 19 L CB -0.622 41.427 42.059 -0.016 0.000 0.891 19 L HN 0.279 nan 8.230 nan 0.000 0.431 20 I N -0.575 119.986 120.570 -0.015 0.000 2.286 20 I HA -0.296 3.874 4.170 0.000 0.000 0.248 20 I C 2.732 178.843 176.117 -0.011 0.000 1.115 20 I CA 1.602 62.893 61.300 -0.014 0.000 1.392 20 I CB -0.302 37.688 38.000 -0.016 0.000 1.065 20 I HN 0.410 nan 8.210 nan 0.000 0.418 21 R N 0.931 121.426 120.500 -0.009 0.000 2.062 21 R HA -0.127 4.213 4.340 0.000 0.000 0.229 21 R C 2.098 178.394 176.300 -0.006 0.000 1.128 21 R CA 1.189 57.285 56.100 -0.007 0.000 0.960 21 R CB -0.255 30.041 30.300 -0.006 0.000 0.855 21 R HN 0.157 nan 8.270 nan 0.000 0.432 22 E N 0.759 120.955 120.200 -0.006 0.000 2.023 22 E HA -0.159 4.191 4.350 0.000 0.000 0.196 22 E C 2.184 178.781 176.600 -0.004 0.000 1.003 22 E CA 1.625 58.022 56.400 -0.004 0.000 0.809 22 E CB -0.478 29.220 29.700 -0.004 0.000 0.755 22 E HN 0.250 nan 8.360 nan 0.000 0.449 23 V N 1.362 121.273 119.914 -0.005 0.000 2.490 23 V HA -0.214 3.906 4.120 0.000 0.000 0.250 23 V C 2.447 178.539 176.094 -0.004 0.000 1.061 23 V CA 1.732 64.030 62.300 -0.004 0.000 1.064 23 V CB -0.433 31.387 31.823 -0.006 0.000 0.670 23 V HN 0.177 nan 8.190 nan 0.000 0.461 24 S N -0.818 114.879 115.700 -0.005 0.000 2.383 24 S HA -0.193 4.277 4.470 0.000 0.000 0.227 24 S C 1.949 176.547 174.600 -0.003 0.000 1.026 24 S CA 1.478 59.676 58.200 -0.004 0.000 0.981 24 S CB -0.124 63.072 63.200 -0.006 0.000 0.818 24 S HN 0.691 nan 8.310 nan 0.000 0.472 25 E N 0.941 121.139 120.200 -0.003 0.000 2.076 25 E HA 0.037 4.387 4.350 0.000 0.000 0.190 25 E C 2.325 178.924 176.600 -0.001 0.000 0.979 25 E CA 0.776 57.175 56.400 -0.002 0.000 0.807 25 E CB -0.222 29.477 29.700 -0.002 0.000 0.761 25 E HN 0.460 nan 8.360 nan 0.000 0.454 26 A N 1.015 123.834 122.820 -0.001 0.000 1.948 26 A HA -0.217 4.103 4.320 0.000 0.000 0.220 26 A C 2.140 179.724 177.584 0.001 0.000 1.177 26 A CA 1.264 53.302 52.037 0.000 0.000 0.636 26 A CB -0.624 18.376 19.000 0.001 0.000 0.815 26 A HN 0.184 nan 8.150 nan 0.000 0.449 27 I N -1.309 119.261 120.570 0.000 0.000 2.233 27 I HA -0.176 3.994 4.170 0.000 0.000 0.243 27 I C 2.835 178.952 176.117 0.001 0.000 1.093 27 I CA 1.332 62.633 61.300 0.001 0.000 1.380 27 I CB -0.345 37.656 38.000 0.001 0.000 1.067 27 I HN 0.415 nan 8.210 nan 0.000 0.413 28 S N 1.194 116.894 115.700 -0.000 0.000 2.353 28 S HA -0.269 4.201 4.470 0.000 0.000 0.222 28 S C 2.274 176.874 174.600 0.000 0.000 1.035 28 S CA 2.079 60.279 58.200 -0.000 0.000 1.025 28 S CB -0.285 62.914 63.200 -0.001 0.000 0.902 28 S HN 0.451 nan 8.310 nan 0.000 0.440 29 R N -0.010 120.491 120.500 0.000 0.000 2.115 29 R HA 0.111 4.451 4.340 0.000 0.000 0.226 29 R C 2.256 178.556 176.300 0.001 0.000 1.100 29 R CA 1.705 57.805 56.100 0.000 0.000 0.980 29 R CB -0.753 29.547 30.300 0.000 0.000 0.875 29 R HN 0.297 nan 8.270 nan 0.000 0.445 30 S N 0.739 116.440 115.700 0.001 0.000 2.402 30 S HA 0.088 4.558 4.470 0.000 0.000 0.229 30 S C 1.559 176.160 174.600 0.002 0.000 1.021 30 S CA 0.940 59.142 58.200 0.002 0.000 0.974 30 S CB 0.051 63.252 63.200 0.002 0.000 0.800 30 S HN 0.348 nan 8.310 nan 0.000 0.484 31 L N 0.459 121.683 121.223 0.002 0.000 2.693 31 L HA 0.270 4.610 4.340 0.000 0.000 0.235 31 L C 0.155 177.026 176.870 0.001 0.000 1.127 31 L CA -0.014 54.827 54.840 0.002 0.000 0.914 31 L CB 0.011 42.071 42.059 0.002 0.000 1.193 31 L HN 0.090 nan 8.230 nan 0.000 0.502 32 D N 1.602 122.002 120.400 0.001 0.000 2.772 32 D HA -0.165 4.475 4.640 0.000 0.000 0.233 32 D C 0.211 176.512 176.300 0.001 0.000 1.143 32 D CA 0.869 54.870 54.000 0.001 0.000 0.700 32 D CB -0.208 40.593 40.800 0.001 0.000 1.076 32 D HN 0.393 nan 8.370 nan 0.000 0.430 33 A N 0.768 123.588 122.820 0.000 0.000 2.312 33 A HA 0.664 4.984 4.320 0.000 0.000 0.328 33 A C -2.240 175.344 177.584 -0.000 0.000 1.158 33 A CA -1.128 50.910 52.037 0.000 0.000 0.821 33 A CB 1.132 20.132 19.000 0.000 0.000 1.170 33 A HN 0.024 nan 8.150 nan 0.000 0.490 34 P HA 0.009 nan 4.420 nan 0.000 0.267 34 P C 0.811 178.111 177.300 -0.001 0.000 1.209 34 P CA -0.170 62.930 63.100 -0.001 0.000 0.763 34 P CB 0.683 32.383 31.700 -0.001 0.000 0.816 35 L N 4.564 125.786 121.223 -0.001 0.000 2.081 35 L HA -0.205 4.135 4.340 0.000 0.000 0.212 35 L C 2.519 179.388 176.870 -0.002 0.000 1.080 35 L CA 2.819 57.657 54.840 -0.002 0.000 0.754 35 L CB -1.499 40.559 42.059 -0.002 0.000 0.893 35 L HN 0.524 nan 8.230 nan 0.000 0.433 36 T N -3.424 111.129 114.554 -0.002 0.000 2.977 36 T HA -0.146 4.204 4.350 0.000 0.000 0.271 36 T C 1.852 176.551 174.700 -0.003 0.000 1.105 36 T CA 1.454 63.552 62.100 -0.003 0.000 1.116 36 T CB -0.587 68.280 68.868 -0.002 0.000 0.878 36 T HN 0.580 nan 8.240 nan 0.000 0.509 37 S N 0.088 115.787 115.700 -0.002 0.000 2.503 37 S HA 0.245 4.715 4.470 0.000 0.000 0.217 37 S C 0.599 175.198 174.600 -0.002 0.000 0.999 37 S CA -0.363 57.836 58.200 -0.002 0.000 0.914 37 S CB -0.371 62.828 63.200 -0.001 0.000 0.782 37 S HN 0.352 nan 8.310 nan 0.000 0.520 38 V N 3.382 123.294 119.914 -0.003 0.000 2.572 38 V HA 0.346 4.466 4.120 0.000 0.000 0.291 38 V C 0.311 176.402 176.094 -0.005 0.000 1.039 38 V CA -0.109 62.189 62.300 -0.003 0.000 1.055 38 V CB 0.266 32.088 31.823 -0.003 0.000 0.969 38 V HN 0.399 nan 8.190 nan 0.000 0.482 39 R N 3.641 124.138 120.500 -0.005 0.000 2.476 39 R HA 0.639 4.979 4.340 0.000 0.000 0.305 39 R C -1.447 174.847 176.300 -0.010 0.000 0.965 39 R CA -0.550 55.545 56.100 -0.007 0.000 0.867 39 R CB 2.103 32.399 30.300 -0.007 0.000 1.176 39 R HN 0.512 nan 8.270 nan 0.000 0.447 40 V N 4.852 124.758 119.914 -0.013 0.000 2.628 40 V HA 0.588 4.708 4.120 0.000 0.000 0.306 40 V C 0.135 176.213 176.094 -0.027 0.000 1.045 40 V CA -0.776 61.513 62.300 -0.018 0.000 0.905 40 V CB 2.387 34.200 31.823 -0.018 0.000 0.997 40 V HN 0.606 nan 8.190 nan 0.000 0.436 41 I N 4.651 125.199 120.570 -0.037 0.000 2.478 41 I HA 0.481 4.651 4.170 0.000 0.000 0.287 41 I C -0.779 175.290 176.117 -0.081 0.000 1.042 41 I CA -0.294 60.975 61.300 -0.053 0.000 1.067 41 I CB 1.958 39.925 38.000 -0.054 0.000 1.233 41 I HN 0.426 nan 8.210 nan 0.000 0.431 42 I N 5.294 125.814 120.570 -0.083 0.000 2.359 42 I HA 0.369 4.539 4.170 0.000 0.000 0.294 42 I C -0.233 175.796 176.117 -0.146 0.000 0.987 42 I CA -0.160 61.076 61.300 -0.106 0.000 1.225 42 I CB 1.757 39.713 38.000 -0.073 0.000 1.366 42 I HN 0.475 nan 8.210 nan 0.000 0.466 43 T N 5.186 119.603 114.554 -0.229 0.000 2.847 43 T HA 0.282 4.632 4.350 0.000 0.000 0.291 43 T C -0.460 174.128 174.700 -0.187 0.000 0.998 43 T CA -0.668 61.275 62.100 -0.262 0.000 0.967 43 T CB 1.039 69.587 68.868 -0.533 0.000 0.954 43 T HN 0.474 nan 8.240 nan 0.000 0.441 44 E N 2.972 123.116 120.200 -0.094 0.000 2.301 44 E HA 0.468 4.818 4.350 0.000 0.000 0.275 44 E C -0.444 176.152 176.600 -0.006 0.000 1.030 44 E CA -0.402 55.966 56.400 -0.054 0.000 0.852 44 E CB 1.079 30.756 29.700 -0.040 0.000 1.060 44 E HN 0.491 nan 8.360 nan 0.000 0.401 45 M N 1.861 121.461 119.600 -0.001 0.000 2.383 45 M HA 0.418 4.898 4.480 0.000 0.000 0.325 45 M C -0.367 175.949 176.300 0.028 0.000 1.092 45 M CA -0.757 54.580 55.300 0.062 0.000 0.961 45 M CB 2.013 34.638 32.600 0.042 0.000 1.672 45 M HN 0.478 nan 8.290 nan 0.000 0.438 46 A N 2.592 125.412 122.820 -0.001 0.000 2.407 46 A HA 0.257 4.577 4.320 0.000 0.000 0.248 46 A C 0.977 178.549 177.584 -0.020 0.000 1.082 46 A CA -0.391 51.576 52.037 -0.117 0.000 0.785 46 A CB 0.382 19.134 19.000 -0.414 0.000 1.020 46 A HN 0.932 nan 8.150 nan 0.000 0.489 47 K N 2.036 122.433 120.400 -0.006 0.000 2.286 47 K HA -0.160 4.160 4.320 0.000 0.000 0.203 47 K C 1.399 178.048 176.600 0.082 0.000 1.045 47 K CA 1.588 57.910 56.287 0.059 0.000 0.935 47 K CB -0.218 32.302 32.500 0.033 0.000 0.737 47 K HN 0.776 nan 8.250 nan 0.000 0.460 48 G N -0.458 108.355 108.800 0.022 0.000 3.284 48 G HA2 -0.030 3.930 3.960 0.000 0.000 0.236 48 G HA3 -0.030 3.930 3.960 0.000 0.000 0.236 48 G C 0.530 175.569 174.900 0.231 0.000 1.158 48 G CA -0.252 44.890 45.100 0.071 0.000 0.774 48 G HN 0.434 nan 8.290 nan 0.000 0.545 49 H N -1.365 117.770 119.070 0.107 0.000 2.784 49 H HA 0.280 4.836 4.556 0.000 0.000 0.273 49 H C -0.917 174.536 175.328 0.209 0.000 1.112 49 H CA -0.564 55.554 56.048 0.118 0.000 1.162 49 H CB 0.909 30.730 29.762 0.098 0.000 1.586 49 H HN 0.217 nan 8.280 nan 0.000 0.548 50 F N 1.522 121.546 119.950 0.123 0.000 2.499 50 F HA 0.526 5.053 4.527 -0.000 0.000 0.333 50 F C -0.076 175.747 175.800 0.039 0.000 1.138 50 F CA -0.961 57.078 58.000 0.065 0.000 0.945 50 F CB 1.287 40.322 39.000 0.058 0.000 1.181 50 F HN -0.081 nan 8.300 nan 0.000 0.435 51 G N 6.089 114.660 108.800 -0.383 0.000 2.388 51 G HA2 0.651 4.611 3.960 0.000 0.000 0.330 51 G HA3 0.651 4.611 3.960 0.000 0.000 0.330 51 G C -1.490 173.042 174.900 -0.613 0.000 1.142 51 G CA -0.639 44.232 45.100 -0.382 0.000 0.908 51 G HN 0.596 nan 8.290 nan 0.000 0.473 52 I N 1.484 121.804 120.570 -0.418 0.000 2.476 52 I HA 0.422 4.592 4.170 0.000 0.000 0.281 52 I C 0.890 176.903 176.117 -0.174 0.000 1.040 52 I CA -0.052 61.047 61.300 -0.335 0.000 1.094 52 I CB 1.947 39.766 38.000 -0.302 0.000 1.219 52 I HN 0.896 nan 8.210 nan 0.000 0.450 53 G N 3.916 112.637 108.800 -0.133 0.000 2.155 53 G HA2 -0.136 3.824 3.960 0.000 0.000 0.257 53 G HA3 -0.136 3.824 3.960 0.000 0.000 0.257 53 G C 1.003 175.858 174.900 -0.074 0.000 0.983 53 G CA 0.386 45.436 45.100 -0.083 0.000 0.676 53 G HN 1.532 nan 8.290 nan 0.000 0.528 54 G N -1.751 106.995 108.800 -0.090 0.000 2.254 54 G HA2 -0.181 3.779 3.960 0.000 0.000 0.225 54 G HA3 -0.181 3.779 3.960 0.000 0.000 0.225 54 G C 0.120 174.982 174.900 -0.064 0.000 1.003 54 G CA 0.745 45.805 45.100 -0.068 0.000 0.622 54 G HN 0.936 nan 8.290 nan 0.000 0.507 55 E N 0.241 120.397 120.200 -0.074 0.000 2.283 55 E HA 0.627 4.977 4.350 0.000 0.000 0.271 55 E C 0.180 176.734 176.600 -0.076 0.000 1.031 55 E CA -0.840 55.525 56.400 -0.059 0.000 0.868 55 E CB 1.664 31.335 29.700 -0.049 0.000 1.094 55 E HN 0.184 nan 8.360 nan 0.000 0.401 56 L N 1.300 122.498 121.223 -0.041 0.000 2.439 56 L HA 0.065 4.405 4.340 0.000 0.000 0.269 56 L C 1.451 178.310 176.870 -0.018 0.000 1.179 56 L CA 0.598 55.424 54.840 -0.023 0.000 0.828 56 L CB 0.664 42.732 42.059 0.014 0.000 1.106 56 L HN 0.753 nan 8.230 nan 0.000 0.467 57 A N 1.488 124.319 122.820 0.018 0.000 1.933 57 A HA -0.185 4.135 4.320 0.000 0.000 0.218 57 A C 2.215 179.845 177.584 0.076 0.000 1.175 57 A CA 1.895 53.985 52.037 0.088 0.000 0.628 57 A CB -0.850 18.336 19.000 0.310 0.000 0.814 57 A HN 0.900 nan 8.150 nan 0.000 0.444 58 S N 0.228 115.966 115.700 0.063 0.000 2.399 58 S HA -0.120 4.351 4.470 0.000 0.000 0.231 58 S C 1.107 175.723 174.600 0.026 0.000 1.022 58 S CA 1.066 59.291 58.200 0.042 0.000 0.983 58 S CB -0.384 62.835 63.200 0.032 0.000 0.803 58 S HN 0.782 nan 8.310 nan 0.000 0.480 59 K N 0.000 120.411 120.400 0.018 0.000 0.000 59 K HA 0.000 4.320 4.320 0.000 0.000 0.000 59 K CA 0.000 56.292 56.287 0.009 0.000 0.000 59 K CB 0.000 32.503 32.500 0.005 0.000 0.000 59 K HN 0.000 nan 8.250 nan 0.000 0.000